git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3183 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-09-28 16:08:11 +00:00
parent 5e50bb488f
commit 213562dfbd
19 changed files with 546 additions and 23 deletions

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@ -5,8 +5,11 @@
if ($1 == 1) then
sed -i -e 's/[^ \t]*gpu //' ../Makefile.package
sed -i -e 's/[^ \t]*gpu_[^ \t]*) //' ../Makefile.package
sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/gpu |' ../Makefile.package
sed -i -e 's|^PKGLIB =[ \t]*|&-lgpu |' ../Makefile.package
sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(gpu_SYSLIBPATH) |' ../Makefile.package
sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package
cp style_gpu.h tmp.h
if (! -e ../pair_gayberne.cpp) then
@ -26,6 +29,7 @@ if ($1 == 1) then
else if ($1 == 0) then
sed -i -e 's/[^ \t]*gpu //' ../Makefile.package
sed -i -e 's/[^ \t]*gpu_[^ \t]*) //' ../Makefile.package
rm ../style_gpu.h
touch ../style_gpu.h

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@ -4,9 +4,12 @@
if ($1 == 1) then
sed -i -e 's/[^ \t]*meam //' ../Makefile.package
sed -i -e 's/[^ \t]*meam_[^ \t]*) //' ../Makefile.package
sed -i -e 's|^PKGINC =[ \t]*|&-I../../lib/meam |' ../Makefile.package
sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/meam |' ../Makefile.package
sed -i -e 's|^PKGLIB =[ \t]*|&-lmeam |' ../Makefile.package
sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(meam_SYSLIBPATH) |' ../Makefile.package
sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(meam_SYSLIB) |' ../Makefile.package
cp style_meam.h ..
@ -17,6 +20,7 @@ if ($1 == 1) then
else if ($1 == 0) then
sed -i -e 's/[^ \t]*meam //' ../Makefile.package
sed -i -e 's/[^ \t]*meam_[^ \t]*) //' ../Makefile.package
rm ../style_meam.h
touch ../style_meam.h

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@ -1,6 +1,9 @@
# Settings for libraries used by specific LAMMPS packages
# this file is auto-edited when those packages are included/excluded
PKGINC =
PKGPATH =
PKGLIB =
PKGINC = -I../../lib/reax -I../../lib/poems -I../../lib/meam
PKGPATH = -L../../lib/reax -L../../lib/poems -L../../lib/meam
PKGLIB = -lreax -lpoems -lmeam
PKGPATHSYS = $(reax_SYSLIBPATH) $(meam_SYSLIBPATH)
PKGLIBSYS = $(reax_SYSLIB) $(meam_SYSLIB)

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@ -4,9 +4,12 @@
if ($1 == 1) then
sed -i -e 's/[^ \t]*reax //' ../Makefile.package
sed -i -e 's/[^ \t]*reax_[^ \t]*) //' ../Makefile.package
sed -i -e 's|^PKGINC =[ \t]*|&-I../../lib/reax |' ../Makefile.package
sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/reax |' ../Makefile.package
sed -i -e 's|^PKGLIB =[ \t]*|&-lreax |' ../Makefile.package
sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(reax_SYSLIBPATH) |' ../Makefile.package
sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(reax_SYSLIB) |' ../Makefile.package
cp style_reax.h ..
@ -20,6 +23,7 @@ if ($1 == 1) then
else if ($1 == 0) then
sed -i -e 's/[^ \t]*reax //' ../Makefile.package
sed -i -e 's/[^ \t]*reax_[^ \t]*) //' ../Makefile.package
rm ../style_reax.h
touch ../style_reax.h

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@ -4,9 +4,12 @@
if ($1 == 1) then
sed -i -e 's/[^ \t]*atc //' ../Makefile.package
sed -i -e 's/[^ \t]*atc_[^ \t]*) //' ../Makefile.package
sed -i -e 's|^PKGINC =[ \t]*|&-I../../lib/atc |' ../Makefile.package
sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/atc |' ../Makefile.package
sed -i -e 's|^PKGLIB =[ \t]*|&-latc |' ../Makefile.package
sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(user-atc_SYSLIBPATH) |' ../Makefile.package
sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(user-atc_SYSLIB) |' ../Makefile.package
cp style_user_atc.h ..
@ -16,6 +19,7 @@ if ($1 == 1) then
else if ($1 == 0) then
sed -i -e 's/[^ \t]*atc //' ../Makefile.package
sed -i -e 's/[^ \t]*atc_[^ \t]*) //' ../Makefile.package
rm ../style_user_atc.h
touch ../style_user_atc.h

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@ -0,0 +1,52 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef AtomInclude
#include "atom_vec_ellipsoid.h"
#endif
#ifdef AtomClass
AtomStyle(ellipsoid,AtomVecEllipsoid)
# endif
#ifdef ComputeInclude
#include "compute_erotate_asphere.h"
#include "compute_temp_asphere.h"
#endif
#ifdef ComputeClass
ComputeStyle(erotate/asphere,ComputeERotateAsphere)
ComputeStyle(temp/asphere,ComputeTempAsphere)
#endif
#ifdef FixInclude
#include "fix_nve_asphere.h"
#include "fix_nvt_asphere.h"
#include "fix_npt_asphere.h"
#endif
#ifdef FixClass
FixStyle(nve/asphere,FixNVEAsphere)
FixStyle(nvt/asphere,FixNVTAsphere)
FixStyle(npt/asphere,FixNPTAsphere)
#endif
#ifdef PairInclude
#include "pair_gayberne.h"
#include "pair_resquared.h"
#endif
#ifdef PairClass
PairStyle(gayberne,PairGayBerne)
PairStyle(resquared,PairRESquared)
#endif

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@ -0,0 +1,56 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef AngleInclude
#include "angle_class2.h"
#endif
#ifdef AngleClass
AngleStyle(class2,AngleClass2)
#endif
#ifdef BondInclude
#include "bond_class2.h"
#endif
#ifdef BondClass
BondStyle(class2,BondClass2)
#endif
#ifdef DihedralInclude
#include "dihedral_class2.h"
#endif
#ifdef DihedralClass
DihedralStyle(class2,DihedralClass2)
#endif
#ifdef ImproperInclude
#include "improper_class2.h"
#endif
#ifdef ImproperClass
ImproperStyle(class2,ImproperClass2)
#endif
#ifdef PairInclude
#include "pair_lj_class2.h"
#include "pair_lj_class2_coul_cut.h"
#include "pair_lj_class2_coul_long.h"
#endif
#ifdef PairClass
PairStyle(lj/class2,PairLJClass2)
PairStyle(lj/class2/coul/cut,PairLJClass2CoulCut)
PairStyle(lj/class2/coul/long,PairLJClass2CoulLong)
#endif

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@ -0,0 +1,22 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PairInclude
#include "pair_colloid.h"
#include "pair_lubricate.h"
#endif
#ifdef PairClass
PairStyle(colloid,PairColloid)
PairStyle(lubricate,PairLubricate)
#endif

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@ -0,0 +1,28 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef AtomInclude
#include "atom_vec_dipole.h"
#endif
#ifdef AtomClass
AtomStyle(dipole,AtomVecDipole)
#endif
#ifdef PairInclude
#include "pair_dipole_cut.h"
#endif
#ifdef PairClass
PairStyle(dipole/cut,PairDipoleCut)
#endif

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@ -0,0 +1,28 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef AtomInclude
#include "atom_vec_dpd.h"
#endif
#ifdef AtomClass
AtomStyle(dpd,AtomVecDPD)
#endif
#ifdef PairInclude
#include "pair_dpd.h"
#endif
#ifdef PairClass
PairStyle(dpd,PairDPD)
#endif

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@ -0,0 +1,46 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef AtomInclude
#include "atom_vec_granular.h"
#endif
#ifdef AtomClass
AtomStyle(granular,AtomVecGranular)
# endif
#ifdef FixInclude
#include "fix_freeze.h"
#include "fix_pour.h"
#include "fix_shear_history.h"
#include "fix_wall_gran.h"
#endif
#ifdef FixClass
FixStyle(freeze,FixFreeze)
FixStyle(pour,FixPour)
FixStyle(SHEAR_HISTORY,FixShearHistory)
FixStyle(wall/gran,FixWallGran)
#endif
#ifdef PairInclude
#include "pair_gran_hertz_history.h"
#include "pair_gran_hooke.h"
#include "pair_gran_hooke_history.h"
#endif
#ifdef PairClass
PairStyle(gran/hertz/history,PairGranHertzHistory)
PairStyle(gran/hooke,PairGranHooke)
PairStyle(gran/hooke/history,PairGranHookeHistory)
#endif

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@ -0,0 +1,42 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef KSpaceInclude
#include "ewald.h"
#include "pppm.h"
#include "pppm_tip4p.h"
#endif
#ifdef KSpaceClass
KSpaceStyle(ewald,Ewald)
KSpaceStyle(pppm,PPPM)
KSpaceStyle(pppm/tip4p,PPPMTIP4P)
#endif
#ifdef PairInclude
#include "pair_born_coul_long.h"
#include "pair_buck_coul_long.h"
#include "pair_coul_long.h"
#include "pair_lj_cut_coul_long.h"
#include "pair_lj_cut_coul_long_tip4p.h"
#include "pair_lj_charmm_coul_long.h"
#endif
#ifdef PairClass
PairStyle(born/coul/long,PairBornCoulLong)
PairStyle(buck/coul/long,PairBuckCoulLong)
PairStyle(coul/long,PairCoulLong)
PairStyle(lj/cut/coul/long,PairLJCutCoulLong)
PairStyle(lj/cut/coul/long/tip4p,PairLJCutCoulLongTIP4P)
PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong)
#endif

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@ -0,0 +1,32 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PairInclude
#include "pair_airebo.h"
#include "pair_eam.h"
#include "pair_eam_alloy.h"
#include "pair_eam_fs.h"
#include "pair_sw.h"
#include "pair_tersoff.h"
#include "pair_tersoff_zbl.h"
#endif
#ifdef PairClass
PairStyle(airebo,PairAIREBO)
PairStyle(eam,PairEAM)
PairStyle(eam/alloy,PairEAMAlloy)
PairStyle(eam/fs,PairEAMFS)
PairStyle(sw,PairSW)
PairStyle(tersoff,PairTersoff)
PairStyle(tersoff/zbl,PairTersoffZBL)
#endif

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@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PairInclude
#include "pair_meam.h"
#endif
#ifdef PairClass
PairStyle(meam,PairMEAM)
#endif

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@ -0,0 +1,128 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef AngleInclude
#include "angle_charmm.h"
#include "angle_cosine.h"
#include "angle_cosine_delta.h"
#include "angle_cosine_squared.h"
#include "angle_harmonic.h"
#include "angle_hybrid.h"
#include "angle_table.h"
#endif
#ifdef AngleClass
AngleStyle(charmm,AngleCharmm)
AngleStyle(cosine,AngleCosine)
AngleStyle(cosine/delta,AngleCosineDelta)
AngleStyle(cosine/squared,AngleCosineSquared)
AngleStyle(harmonic,AngleHarmonic)
AngleStyle(hybrid,AngleHybrid)
AngleStyle(table,AngleTable)
#endif
#ifdef AtomInclude
#include "atom_vec_angle.h"
#include "atom_vec_bond.h"
#include "atom_vec_full.h"
#include "atom_vec_molecular.h"
#endif
#ifdef AtomClass
AtomStyle(angle,AtomVecAngle)
AtomStyle(bond,AtomVecBond)
AtomStyle(full,AtomVecFull)
AtomStyle(molecular,AtomVecMolecular)
#endif
#ifdef BondInclude
#include "bond_fene.h"
#include "bond_fene_expand.h"
#include "bond_harmonic.h"
#include "bond_hybrid.h"
#include "bond_morse.h"
#include "bond_nonlinear.h"
#include "bond_quartic.h"
#include "bond_table.h"
#endif
#ifdef BondClass
BondStyle(fene,BondFENE)
BondStyle(fene/expand,BondFENEExpand)
BondStyle(harmonic,BondHarmonic)
BondStyle(hybrid,BondHybrid)
BondStyle(morse,BondMorse)
BondStyle(nonlinear,BondNonlinear)
BondStyle(quartic,BondQuartic)
BondStyle(table,BondTable)
#endif
#ifdef DihedralInclude
#include "dihedral_charmm.h"
#include "dihedral_harmonic.h"
#include "dihedral_helix.h"
#include "dihedral_hybrid.h"
#include "dihedral_multi_harmonic.h"
#include "dihedral_opls.h"
#endif
#ifdef DihedralClass
DihedralStyle(charmm,DihedralCharmm)
DihedralStyle(harmonic,DihedralHarmonic)
DihedralStyle(helix,DihedralHelix)
DihedralStyle(hybrid,DihedralHybrid)
DihedralStyle(multi/harmonic,DihedralMultiHarmonic)
DihedralStyle(opls,DihedralOPLS)
#endif
#ifdef DumpInclude
#include "dump_bond.h"
#endif
#ifdef DumpClass
DumpStyle(bond,DumpBond)
#endif
#ifdef FixInclude
#include "fix_bond_break.h"
#include "fix_bond_create.h"
#include "fix_bond_swap.h"
#endif
#ifdef FixClass
FixStyle(bond/break,FixBondBreak)
FixStyle(bond/create,FixBondCreate)
FixStyle(bond/swap,FixBondSwap)
#endif
#ifdef ImproperInclude
#include "improper_cvff.h"
#include "improper_harmonic.h"
#include "improper_hybrid.h"
#endif
#ifdef ImproperClass
ImproperStyle(cvff,ImproperCvff)
ImproperStyle(harmonic,ImproperHarmonic)
ImproperStyle(hybrid,ImproperHybrid)
#endif
#ifdef PairInclude
#include "pair_lj_charmm_coul_charmm.h"
#include "pair_lj_charmm_coul_charmm_implicit.h"
#endif
#ifdef PairClass
PairStyle(lj/charmm/coul/charmm,PairLJCharmmCoulCharmm)
PairStyle(lj/charmm/coul/charmm/implicit,PairLJCharmmCoulCharmmImplicit)
#endif

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@ -0,0 +1,30 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PairInclude
#include "pair_eam_opt.h"
#include "pair_eam_alloy_opt.h"
#include "pair_eam_fs_opt.h"
#include "pair_lj_charmm_coul_long_opt.h"
#include "pair_lj_cut_opt.h"
#include "pair_morse_opt.h"
#endif
#ifdef PairClass
PairStyle(eam/opt,PairEAMOpt)
PairStyle(eam/alloy/opt,PairEAMAlloyOpt)
PairStyle(eam/fs/opt,PairEAMFSOpt)
PairStyle(lj/cut/opt,PairLJCutOpt)
PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt)
PairStyle(morse/opt,PairMorseOpt)
#endif

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@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FixInclude
#include "fix_poems.h"
#endif
#ifdef FixClass
FixStyle(poems,FixPOEMS)
#endif

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@ -1,20 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef ComputeInclude
#include "compute_ackland_atom.h"
#endif
#ifdef ComputeClass
ComputeStyle(ackland/atom,ComputeAcklandAtom)
#endif

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@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef DumpInclude
#include "dump_xtc.h"
#endif
#ifdef DumpClass
DumpStyle(xtc,DumpXTC)
#endif